Molecule

ID:45135

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c1-11-7-3-8-5(4-9)2-6(7)10/h2-4H,1H3,(H,8,10)
InChIKey
UVMABDMIQMSWRL-UHFFFAOYSA-N
Canonic Smiles
COc1cnc(cc1O)C=O
Isomeric Smiles
c1(c(cnc(c1)C=O)OC)O
Calculated Properties
JChem
Acid pKa
10.041081
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.68088704
LogD (pH = 7.4)
0.68040025
Log P
0.68138224
Molar Refractivity
38.544
Polarizability
14.515714
Polar Surface Area
59.42
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation